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  • Tox Alert Skin Sensitization example workflow
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Tox Alert Skin Sensitization example workflow

Life Sciences Structural alert Skin sensitization Toxicology
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This workflow demonstrates the use of the Tox Alert Skin Sensitization component. Here we use it to flag the molecules that have been used as training and validation data set in the original paper from 2008 (1). As the underlying SMARTS encoding the potential reaction sites had been revised in July 2022, we compare the results based on the new SMARTS and the SMARTS from the original paper. As we are mostly interested in the molecules that are now classified differently in comparison to the original paper, the interactive view of the component depicts only these. Molecules whose flag in in accordance with the paper can be accessed via the upper ports of the respective Rule-based Row Splitter.

External resources

  • Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach

Used extensions & nodes

Created with KNIME Analytics Platform version 4.6.3
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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.5.2, 4.6.2

    KNIME profile image
    knime
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    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.2

    KNIME profile image
    knime
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    KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.0

    KNIME profile image
    knime
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    KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.0

    KNIME profile image
    knime
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    KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.0

    KNIME profile image
    knime
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    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

    manuelschwarze
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